PC-Compounds ::= { { id { id cid 16010245 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { cl, s, s, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 24, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 32, 4, 5, 19, 22, 25, 27, 23, 30, 35, 31, 23, 25, 50, 24, 25, 26, 31, 54, 13, 14, 15, 16, 17, 18, 36, 37, 38, 39, 40, 41, 42, 43, 44, 20, 45, 21, 46, 20, 21, 47, 48, 23, 24, 49, 29, 30, 31, 51, 52, 29, 32, 34, 53, 33, 33, 55, 56, 57, 58, 59, 60, 61 }, order { single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 31026, 10, -4 }, { -7427, 10, -4 }, { -50334, 10, -4 }, { -8567, 10, -4 }, { -7106, 10, -4 }, { -22506, 10, -4 }, { 8966, 10, -4 }, { -34541, 10, -4 }, { -3504, 10, -3 }, { -3277, 10, -3 }, { -16875, 10, -4 }, { 43628, 10, -4 }, { 31, 10, -1 }, { 50019, 10, -4 }, { 54724, 10, -4 }, { 41388, 10, -4 }, { 25688, 10, -4 }, { 24499, 10, -4 }, { 759, 10, -3 }, { 13871, 10, -4 }, { 1268, 10, -3 }, { -19378, 10, -4 }, { -25592, 10, -4 }, { -23292, 10, -4 }, { -3816, 10, -3 }, { -5391, 10, -4 }, { -39652, 10, -4 }, { 4131, 10, -4 }, { -7096, 10, -4 }, { 7236, 10, -4 }, { -30182, 10, -4 }, { 1691, 10, -3 }, { 18462, 10, -4 }, { 2041, 10, -4 }, { 10051, 10, -4 }, { 52891, 10, -4 }, { 43265, 10, -4 }, { 59129, 10, -4 }, { 56755, 10, -4 }, { 64109, 10, -4 }, { 51845, 10, -4 }, { 33974, 10, -4 }, { 50677, 10, -4 }, { 37882, 10, -4 }, { 30318, 10, -4 }, { 28404, 10, -4 }, { 9851, 10, -4 }, { 7729, 10, -4 }, { -18964, 10, -4 }, { -39836, 10, -4 }, { -34387, 10, -4 }, { -4574, 10, -3 }, { -1669, 10, -3 }, { -14918, 10, -4 }, { 28363, 10, -4 }, { 6665, 10, -4 }, { -8581, 10, -4 }, { 6297, 10, -4 }, { 1097, 10, -4 }, { 18927, 10, -4 }, { 11073, 10, -4 } }, y { { 39436, 10, -4 }, { -33438, 10, -4 }, { 4844, 10, -4 }, { -4676, 10, -3 }, { -31902, 10, -4 }, { -3565, 10, -3 }, { 13628, 10, -4 }, { 29396, 10, -4 }, { -16487, 10, -4 }, { -3343, 10, -4 }, { 20344, 10, -4 }, { -9199, 10, -4 }, { -15207, 10, -4 }, { 1849, 10, -4 }, { -20022, 10, -4 }, { -2415, 10, -4 }, { -10867, 10, -4 }, { -25154, 10, -4 }, { -26318, 10, -4 }, { -16477, 10, -4 }, { -30762, 10, -4 }, { -23201, 10, -4 }, { -25927, 10, -4 }, { -12405, 10, -4 }, { -5748, 10, -4 }, { 24901, 10, -4 }, { 16245, 10, -4 }, { 3738, 10, -3 }, { 32821, 10, -4 }, { 21417, 10, -4 }, { 22863, 10, -4 }, { 33956, 10, -4 }, { 25975, 10, -4 }, { 45899, 10, -4 }, { 20329, 10, -4 }, { -2206, 10, -4 }, { 1026, 10, -3 }, { 5905, 10, -4 }, { -25129, 10, -4 }, { -15568, 10, -4 }, { -27654, 10, -4 }, { 5575, 10, -4 }, { 1993, 10, -4 }, { -9544, 10, -4 }, { -3166, 10, -4 }, { -28708, 10, -4 }, { -12911, 10, -4 }, { -38445, 10, -4 }, { -10013, 10, -4 }, { -17508, 10, -4 }, { 10856, 10, -4 }, { 2403, 10, -3 }, { 3582, 10, -3 }, { 14546, 10, -4 }, { 2352, 10, -3 }, { 55729, 10, -4 }, { 4761, 10, -3 }, { 4108, 10, -3 }, { 26286, 10, -4 }, { 26733, 10, -4 }, { 12771, 10, -4 } }, z { { 18174, 10, -4 }, { 13739, 10, -4 }, { -8363, 10, -4 }, { 7985, 10, -4 }, { 28211, 10, -4 }, { -13023, 10, -4 }, { -19405, 10, -4 }, { 1816, 10, -4 }, { -9838, 10, -4 }, { 9754, 10, -4 }, { -1075, 10, -3 }, { -7197, 10, -4 }, { -2013, 10, -4 }, { 1856, 10, -4 }, { -8994, 10, -4 }, { -21068, 10, -4 }, { 10132, 10, -4 }, { -9315, 10, -4 }, { 7583, 10, -4 }, { 14976, 10, -4 }, { -4471, 10, -4 }, { 6954, 10, -4 }, { -6225, 10, -4 }, { 13854, 10, -4 }, { -177, 10, -3 }, { -384, 10, -3 }, { -17409, 10, -4 }, { 14312, 10, -4 }, { 7402, 10, -4 }, { -8355, 10, -4 }, { -763, 10, -3 }, { 989, 10, -3 }, { -1443, 10, -4 }, { 26415, 10, -4 }, { -31944, 10, -4 }, { 11631, 10, -4 }, { 3524, 10, -4 }, { -2714, 10, -4 }, { 494, 10, -4 }, { -12495, 10, -4 }, { -16305, 10, -4 }, { -20372, 10, -4 }, { -24872, 10, -4 }, { -28609, 10, -4 }, { 16201, 10, -4 }, { -18807, 10, -4 }, { 24408, 10, -4 }, { -10325, 10, -4 }, { 23515, 10, -4 }, { -18729, 10, -4 }, { -25339, 10, -4 }, { -22109, 10, -4 }, { 11322, 10, -4 }, { -18877, 10, -4 }, { -5134, 10, -4 }, { 25034, 10, -4 }, { 28481, 10, -4 }, { 3528, 10, -3 }, { -33974, 10, -4 }, { -32092, 10, -4 }, { -39779, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F44C0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1020543, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55846, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11513181 2 18055907947286174830", "12156800 1 18118374389831118048", "12522641 24 18341601592043303501", "12788726 201 18195524787967752169", "13122387 1 17974845073669495159", "13615921 28 18272362041020602269", "14114207 22 16384443564537670379", "144659 178 18190460660907745572", "14725015 67 18116423924744136867", "14931854 50 18263077713290214623", "14932702 115 18117866454050929356", "150020 26 17757855676438841522", "15297060 5 17841154346419640587", "161222 10 17905076680115717828", "161222 619 17986092214829817320", "20567600 299 18126569165761973898", "20764821 26 18266158557523932056", "20775438 99 17621573426659667583", "238918 7 17764575908867226944", "25265897 201 17558018226904813511", "35225 105 17830717773543551222", "392239 28 18269837528316580152", "45266715 3 18123438796471590717", "463206 1 18411422847120520509", "469060 322 16590878882781600633", "50150288 127 17054148065306317288", "508706 21 17972030602817001418", "5171179 24 18199743820827605484", "5895379 119 17115212673560447219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68556, 10, -2 }, { 827, 10, -2 }, { 69, 10, -1 }, { 234, 10, -2 }, { 164, 10, -2 }, { 206, 10, -2 }, { -19, 10, -2 }, { -171, 10, -2 }, { -357, 10, -2 }, { 3, 10, -2 }, { 384, 10, -2 }, { 47, 10, -2 }, { 107, 10, -2 }, { 165, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1430137, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3929, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 139, 32, 129, 48, 56, 132, 68, 60, 116, 96, 114, 34, 72, 24, 140, 137, 91, 38, 110, 5, 75, 134, 161, 78, 12, 112, 63, 35, 19, 59, 58, 123, 11, 65, 99, 125, 138, 55, 147, 141, 45, 127, 145, 9, 39, 131, 52, 10, 84, 107, 120, 118, 42, 6, 33, 121, 86, 122, 142, 36, 66, 28, 64, 18, 51, 53, 82, 2, 143, 50, 76, 101, 79, 4, 16, 151, 90, 30, 103, 29, 57, 49, 88, 153, 43, 133, 108, 54, 69, 160, 126, 70, 47, 17, 156, 94, 40, 136, 148, 3, 97, 155, 92, 22, 106, 159, 46, 85, 44, 37, 124, 144, 109, 87, 111, 93, 102, 98, 7, 152, 80, 27, 146, 62, 135, 25, 20, 31, 83, 73, 26, 100, 154, 162, 158, 104, 77, 71, 21, 67, 115, 117, 8, 23, 119, 149, 74, 105, 113, 128, 13, 14, 130, 150, 89, 15, 157, 41, 61, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.62", "11 -0.55", "12 0.14", "13 -0.14", "17 -0.15", "18 -0.15", "19 -0.01", "2 1.33", "20 -0.15", "21 -0.15", "23 0.62", "24 0.02", "25 0.65", "26 0.12", "27 0.29", "28 -0.14", "29 -0.15", "3 -0.37", "30 0.08", "31 0.57", "32 0.18", "33 -0.15", "34 0.14", "35 0.28", "4 -0.65", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.37", "53 0.15", "54 0.37", "55 0.15", "6 -0.57", "7 -0.36", "8 -0.57", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 12 14 15 16 hydrophobe", "6 13 17 18 19 20 21 rings", "6 26 28 29 30 32 33 rings", "6 9 10 22 23 24 25 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }